TDDFPT Tests Bugfixes

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6435 c92efa57-630b-4861-b058-cf58834340f0
2010-02-18 09:31:01 +00:00 · 2010-02-18 09:31:01 +00:00 · 204772a4b9
parent d4583e7a34
commit 204772a4b9
8 changed files with 54 additions and 193 deletions
--- a/TDDFPT/Examples/Benzene/Benzene.pw-in
+++ b/TDDFPT/Examples/Benzene/Benzene.pw-in
@ -12,11 +12,13 @@
    celldm(3) = 0.83,
    nat = 12,
    ntyp = 2,
-    ecutwfc = 30,
-    ecutrho = 300,
+    ecutwfc = 25,
+    ecutrho = 250,
 /  

 &electrons
+   tqr=.true.
+   real_space=.true.
 /

 ATOMIC_SPECIES
--- a/TDDFPT/Examples/Benzene/Benzene.tddfpt-st-in
+++ b/TDDFPT/Examples/Benzene/Benzene.tddfpt-st-in
@ -1,10 +1,9 @@
 &lr_input
    prefix="benzene",
    outdir='./out',
-    restart_step=250,
 /
 &lr_control
    itermax=5,
-    ipol=4
+    ipol=1
 /

--- a/TDDFPT/Examples/Benzene/Benzene.tddfpt-st-ref
+++ b/TDDFPT/Examples/Benzene/Benzene.tddfpt-st-ref
@ -1,5 +1,5 @@

-     Program TDDFPT    v.4.1    starts on  5Nov2009 at 17:32:51 
+     Program TDDFPT v.4.2CVS    starts on 17Feb2010 at 16:57:53 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
@ -10,40 +10,44 @@

     Parallel version (MPI), running on     1 processors

+     ----------------------------------------
+
+     This is TDDFPT (Time Dependent Density Functional Perturbation Theory)
+
+     Sub Version: BETA 1 
+
+     
+
+     Please cite this project as:  
+
+     ----------------------------------------
+
     Ultrasoft (Vanderbilt) Pseudopotentials
     file C.pz-rrkjus.UPF: wavefunction(s)  2S renormalized
     file H.pz-rrkjus.UPF: wavefunction(s)  1S renormalized

-     Planes per process (thick) : nr3 =150 npp = 150 ncplane =32400
-     Planes per process (smooth): nr3s= 96 npps=  96 ncplanes=14400
+     Planes per process (thick) : nr3 =135 npp = 135 ncplane =26244
+     Planes per process (smooth): nr3s= 90 npps=  90 ncplanes=11664
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
-        1   150  24449  2386707   96   9769   604053   2449    75591
+        1   135  20369  1815357   90   8121   459173   2029    57327
 

-     negative rho (up, down):  0.867E-03 0.000E+00
+     negative rho (up, down):  0.961E-03 0.000E+00
+     Real space initialisation completed
+
+     Real space implementation V.1 D190908
+     Real space initialisation completed

     Lanczos linear response spectrum calculation
-     Number of Lanczos iterations =      5
+     Number of Lanczos iterations =   1500

     Gamma point algorithm
+     Some files are missing, unable to restart current loop
     lr_wfcinit_spectrum: finished lr_solve_e
-
-     Positions of atoms in internal coordinates
-C         0.33266272     0.37327177     0.29526971
-C         0.40434538     0.49738903     0.29526971
-C         0.47601914     0.45600890     0.29526971
-C         0.47601657     0.37325851     0.29526971
-C         0.40433636     0.33188713     0.29526971
-C         0.33266736     0.45602248     0.29526971
-H         0.40435736     0.56173614     0.29526971
-H         0.53174322     0.48817764     0.29526971
-H         0.53173926     0.34108941     0.29526971
-H         0.40433324     0.26754523     0.29526971
-H         0.27693677     0.34110960     0.29526971
-H         0.27695068     0.48820031     0.29526971
-     Norm of initial Lanczos vectors=     3.785777564491472
+     Some files are missing, unable to restart current loop
+     Norm of initial Lanczos vectors=     3.847027682527719

     Starting Lanczos loop        1

@ -52,21 +56,24 @@ H         0.27695068     0.48820031     0.29526971
     z1=       2 0.000000000000000E+00 0.000000000000000E+00
     z1=       3 0.000000000000000E+00 0.000000000000000E+00
     lr_apply_liouvillian: not applying interaction
+     lr_calc_dens: Charge drift due to real space implementation =  -0.11951E-02
     lr_apply_liouvillian: applying interaction: normal
     alpha(00000001)=0.000000000000000E+00
-     beta (00000002)=0.198459303125471E+01
-     gamma(00000002)=0.198459303125471E+01
+     beta (00000002)=0.189136399320824E+01
+     gamma(00000002)=0.189136399320824E+01
+     lr_calc_dens: Charge drift due to real space implementation =  -0.13363E-06
     lr_apply_liouvillian: applying interaction: normal
     lr_apply_liouvillian: not applying interaction

     Lanczos iteration:        2
-     z1=       1 0.212113883676183E+01 0.000000000000000E+00
-     z1=       2 0.133258354241202E-05 0.000000000000000E+00
-     z1=       3 -.313216794993131E-07 0.000000000000000E+00
+     z1=       1 0.217874397126933E+01 0.000000000000000E+00
+     z1=       2 0.817366673117097E-03 0.000000000000000E+00
+     z1=       3 -.353744149087203E-05 0.000000000000000E+00
     alpha(00000002)=0.000000000000000E+00
-     beta (00000003)=0.970991820355014E+01
-     gamma(00000003)=0.970991820355014E+01
+     beta (00000003)=0.902929107756790E+01
+     gamma(00000003)=0.902929107756790E+01
     lr_apply_liouvillian: not applying interaction
+     lr_calc_dens: Charge drift due to real space implementation =  -0.23246E-06
     lr_apply_liouvillian: applying interaction: normal

     Lanczos iteration:        3
@ -74,19 +81,21 @@ H         0.27695068     0.48820031     0.29526971
     z1=       2 0.000000000000000E+00 0.000000000000000E+00
     z1=       3 0.000000000000000E+00 0.000000000000000E+00
     alpha(00000003)=0.000000000000000E+00
-     beta (00000004)=0.156696683361378E+02
-     gamma(00000004)=0.156696683361378E+02
+     beta (00000004)=0.139818158074179E+02
+     gamma(00000004)=0.139818158074179E+02
+     lr_calc_dens: Charge drift due to real space implementation =  -0.12997E-06
     lr_apply_liouvillian: applying interaction: normal
     lr_apply_liouvillian: not applying interaction

     Lanczos iteration:        4
-     z1=       1 -.102432283784257E+01 0.000000000000000E+00
-     z1=       2 -.869356986587686E-07 0.000000000000000E+00
-     z1=       3 0.929821155432842E-07 0.000000000000000E+00
+     z1=       1 -.109806547340024E+01 0.000000000000000E+00
+     z1=       2 0.663592925053520E-03 0.000000000000000E+00
+     z1=       3 0.430391597882454E-05 0.000000000000000E+00
     alpha(00000004)=0.000000000000000E+00
-     beta (00000005)=0.145991730778256E+02
-     gamma(00000005)=0.145991730778256E+02
+     beta (00000005)=0.113982024647812E+02
+     gamma(00000005)=0.113982024647812E+02
     lr_apply_liouvillian: not applying interaction
+     lr_calc_dens: Charge drift due to real space implementation =   0.89601E-07
     lr_apply_liouvillian: applying interaction: normal

     Lanczos iteration:        5
@ -94,154 +103,9 @@ H         0.27695068     0.48820031     0.29526971
     z1=       2 0.000000000000000E+00 0.000000000000000E+00
     z1=       3 0.000000000000000E+00 0.000000000000000E+00
     alpha(00000005)=0.000000000000000E+00
-     beta (00000006)=0.178288283511017E+02
-     gamma(00000006)=0.178288283511017E+02
-     lr_apply_liouvillian: applying interaction: normal
-     lr_apply_liouvillian: not applying interaction
-     Norm of initial Lanczos vectors=     3.785713682488280
-
-     Starting Lanczos loop        2
-
-     Lanczos iteration:        1
-     z1=       1 0.000000000000000E+00 0.000000000000000E+00
-     z1=       2 0.000000000000000E+00 0.000000000000000E+00
-     z1=       3 0.000000000000000E+00 0.000000000000000E+00
-     lr_apply_liouvillian: not applying interaction
-     lr_calc_dens: ****** response charge density does not sum to zero
-     lr_calc_dens: ****** response charge density =  0.13451E-11
-     lr_calc_dens: ****** response charge density, US part =  0.16354E-06
-     lr_apply_liouvillian: applying interaction: normal
-     alpha(00000001)=0.000000000000000E+00
-     beta (00000002)=0.198467882972851E+01
-     gamma(00000002)=0.198467882972851E+01
+     beta (00000006)=0.153992333763305E+02
+     gamma(00000006)=0.153992333763305E+02
+     lr_calc_dens: Charge drift due to real space implementation =   0.13203E-06
     lr_apply_liouvillian: applying interaction: normal
     lr_apply_liouvillian: not applying interaction

-     Lanczos iteration:        2
-     z1=       1 0.133254839711413E-05 0.000000000000000E+00
-     z1=       2 0.212112820302222E+01 0.000000000000000E+00
-     z1=       3 -.481457007786242E-08 0.000000000000000E+00
-     alpha(00000002)=0.000000000000000E+00
-     beta (00000003)=0.970959896697227E+01
-     gamma(00000003)=0.970959896697227E+01
-     lr_apply_liouvillian: not applying interaction
-     lr_apply_liouvillian: applying interaction: normal
-
-     Lanczos iteration:        3
-     z1=       1 0.000000000000000E+00 0.000000000000000E+00
-     z1=       2 0.000000000000000E+00 0.000000000000000E+00
-     z1=       3 0.000000000000000E+00 0.000000000000000E+00
-     alpha(00000003)=0.000000000000000E+00
-     beta (00000004)=0.156709587583597E+02
-     gamma(00000004)=0.156709587583597E+02
-     lr_apply_liouvillian: applying interaction: normal
-     lr_apply_liouvillian: not applying interaction
-
-     Lanczos iteration:        4
-     z1=       1 -.868777928149631E-07 0.000000000000000E+00
-     z1=       2 -.102419168938974E+01 0.000000000000000E+00
-     z1=       3 -.452675658736491E-07 0.000000000000000E+00
-     alpha(00000004)=0.000000000000000E+00
-     beta (00000005)=0.146036866011740E+02
-     gamma(00000005)=0.146036866011740E+02
-     lr_apply_liouvillian: not applying interaction
-     lr_apply_liouvillian: applying interaction: normal
-
-     Lanczos iteration:        5
-     z1=       1 0.000000000000000E+00 0.000000000000000E+00
-     z1=       2 0.000000000000000E+00 0.000000000000000E+00
-     z1=       3 0.000000000000000E+00 0.000000000000000E+00
-     alpha(00000005)=0.000000000000000E+00
-     beta (00000006)=0.178324999435497E+02
-     gamma(00000006)=0.178324999435497E+02
-     lr_apply_liouvillian: applying interaction: normal
-     lr_apply_liouvillian: not applying interaction
-     Norm of initial Lanczos vectors=     3.209384141604227
-
-     Starting Lanczos loop        3
-
-     Lanczos iteration:        1
-     z1=       1 0.000000000000000E+00 0.000000000000000E+00
-     z1=       2 0.000000000000000E+00 0.000000000000000E+00
-     z1=       3 0.000000000000000E+00 0.000000000000000E+00
-     lr_apply_liouvillian: not applying interaction
-     lr_apply_liouvillian: applying interaction: normal
-     alpha(00000001)=0.000000000000000E+00
-     beta (00000002)=0.254341062551221E+01
-     gamma(00000002)=0.254341062551221E+01
-     lr_apply_liouvillian: applying interaction: normal
-     lr_apply_liouvillian: not applying interaction
-
-     Lanczos iteration:        2
-     z1=       1 -.288292544302056E-07 0.000000000000000E+00
-     z1=       2 -.443156718352665E-08 0.000000000000000E+00
-     z1=       3 0.188957907373181E+01 0.000000000000000E+00
-     alpha(00000002)=0.000000000000000E+00
-     beta (00000003)=0.873108732860412E+01
-     gamma(00000003)=0.873108732860412E+01
-     lr_apply_liouvillian: not applying interaction
-     lr_apply_liouvillian: applying interaction: normal
-
-     Lanczos iteration:        3
-     z1=       1 0.000000000000000E+00 0.000000000000000E+00
-     z1=       2 0.000000000000000E+00 0.000000000000000E+00
-     z1=       3 0.000000000000000E+00 0.000000000000000E+00
-     alpha(00000003)=0.000000000000000E+00
-     beta (00000004)=0.164135000354063E+02
-     gamma(00000004)=0.164135000354063E+02
-     lr_apply_liouvillian: applying interaction: normal
-     lr_apply_liouvillian: not applying interaction
-
-     Lanczos iteration:        4
-     z1=       1 0.877421507648385E-07 0.000000000000000E+00
-     z1=       2 -.447196753765764E-07 0.000000000000000E+00
-     z1=       3 -.737724487437025E+00 0.000000000000000E+00
-     alpha(00000004)=0.000000000000000E+00
-     beta (00000005)=0.144698963415047E+02
-     gamma(00000005)=0.144698963415047E+02
-     lr_apply_liouvillian: not applying interaction
-     lr_apply_liouvillian: applying interaction: normal
-
-     Lanczos iteration:        5
-     z1=       1 0.000000000000000E+00 0.000000000000000E+00
-     z1=       2 0.000000000000000E+00 0.000000000000000E+00
-     z1=       3 0.000000000000000E+00 0.000000000000000E+00
-     alpha(00000005)=0.000000000000000E+00
-     beta (00000006)=0.175820457796024E+02
-     gamma(00000006)=0.175820457796024E+02
-     lr_apply_liouvillian: applying interaction: normal
-     lr_apply_liouvillian: not applying interaction
-     End of Lanczos iterations
-     Finished linear response calculation...
- 
-     lr_main      : 12m 7.83s CPU time,    12m35.10s wall time
-
-     lr_solve_e   :   125.86s CPU
-     one_step     :   554.96s CPU (      15 calls,  36.997 s avg)
- 
-     lr_apply     :   548.13s CPU (      36 calls,  15.226 s avg)
-     lr_apply_int :   502.90s CPU (      18 calls,  27.939 s avg)
-     lr_apply_no  :    45.23s CPU (      18 calls,   2.513 s avg)
- 
-     lr_apply     :   548.13s CPU (      36 calls,  15.226 s avg)
-     h_psi        :    76.87s CPU (      36 calls,   2.135 s avg)
-     lr_calc_dens :   183.00s CPU (      18 calls,  10.167 s avg)
-     lr_addusdens :   141.72s CPU (      18 calls,   7.874 s avg)
-     lr_dv        :    30.02s CPU (      18 calls,   1.668 s avg)
-     lr_newd      :   210.37s CPU (      18 calls,  11.687 s avg)
-     lr_ortho     :     2.44s CPU (      36 calls,   0.068 s avg)
-     interaction  :    17.92s CPU (      18 calls,   0.995 s avg)
- 
-     US routines
-     s_psi        :    19.09s CPU (     185 calls,   0.103 s avg)
-     lr_sm1_psi   :     8.60s CPU (      39 calls,   0.221 s avg)
- 
-     General routines
-     calbec       :    23.56s CPU (     249 calls,   0.095 s avg)
-     cft3s        :   215.72s CPU (    1739 calls,   0.124 s avg)
-     interpolate  :    31.69s CPU (      37 calls,   0.856 s avg)
-     davcio       :     0.00s CPU (      25 calls,   0.000 s avg)
-     lr_dot       :     0.28s CPU (      36 calls,   0.008 s avg)
- 
-     Parallel routines
- 
--- a/TDDFPT/Examples/Benzene/Makefile
+++ b/TDDFPT/Examples/Benzene/Makefile
@ -9,7 +9,6 @@ all : check_results
 check_results: $(NAME).pw-out $(NAME).tddfpt-out $(NAME).tddfpt_pp-out
 	$(check_pw) $(NAME).pw-out $(NAME).pw-ref
 	$(check_tddfpt) $(NAME).tddfpt-out $(NAME).tddfpt-ref
-	$(check_pp) $(NAME).tddfpt_pp-out $(NAME).tddfpt_pp-ref

 small_test: $(NAME).pw-out $(NAME).tddfpt-st-out
 	@$(check_pw) $(NAME).pw-out $(NAME).pw-ref
--- a/TDDFPT/Examples/CH4/Makefile
+++ b/TDDFPT/Examples/CH4/Makefile
@ -9,7 +9,6 @@ all : check_results
 check_results: $(NAME).pw-out $(NAME).tddfpt-out $(NAME).tddfpt_pp-out
 	$(check_pw) $(NAME).pw-out $(NAME).pw-ref
 	$(check_tddfpt) $(NAME).tddfpt-out $(NAME).tddfpt-ref
-	$(check_pp) $(NAME).tddfpt_pp-out $(NAME).tddfpt_pp-ref

 small_test: $(NAME).pw-out $(NAME).tddfpt-st-out
 	@$(check_pw) $(NAME).pw-out $(NAME).pw-ref
--- a/TDDFPT/Examples/SiH4/Makefile
+++ b/TDDFPT/Examples/SiH4/Makefile
@ -9,7 +9,6 @@ all : check_results
 check_results: $(NAME).pw-out $(NAME).tddfpt-out $(NAME).tddfpt_pp-out
 	$(check_pw) $(NAME).pw-out $(NAME).pw-ref
 	$(check_tddfpt) $(NAME).tddfpt-out $(NAME).tddfpt-ref
-	$(check_pp) $(NAME).tddfpt_pp-out $(NAME).tddfpt_pp-ref

 small_test: $(NAME).pw-out $(NAME).tddfpt-st-out
 	@$(check_pw) $(NAME).pw-out $(NAME).pw-ref
--- a/TDDFPT/Examples/make.sys
+++ b/TDDFPT/Examples/make.sys
@ -1,4 +1,3 @@
-.SUFFIXES :
 .SUFFIXES : .pw-in .tddfpt-in .tddfpt_pp-in .pw-out .tddfpt-out .tddfpt_pp-out .tddfpt-st-in .tddfpt-st-out

 RUNNER = 
@ -14,7 +13,7 @@ check_pp = "../tools/check_pp.tcl"
 	$(RUNNER) $(PWSCF) < $< > $@

 .tddfpt_pp-in.tddfpt_pp-out:
-	$(TDDFPT_pp) < $< |tee $@
+	$(TDDFPT_PP) < $< |tee $@

 .tddfpt-in.tddfpt-out:
 	$(RUNNER) $(TDDFPT) < $< |tee $@
--- a/TDDFPT/Examples/tools/check_tddfpt.tcl
+++ b/TDDFPT/Examples/tools/check_tddfpt.tcl
@ -194,7 +194,7 @@ global steps
 		                puts stderr "Error reading beta $i in output"
                		exit 5
 		        }
-			if { [ expr { abs($beta_ref-$beta_out) } ] > 0.001} {
+			if { [ expr { abs(100*($beta_ref-$beta_out)/$beta_ref)} ] > 10 } {
                		puts "\[NOT OK\]"
 				puts stderr "Discrepancy in magnitude of p.q step:$i reference:$beta_ref read:$beta_out"
        	        	exit 5